Through the use of virtual reality technologies surgical manipulation of real-time molecular simulations can be used to accelerates research tasks into new materials and for the discovery of new medicines. This happened through the use of virtual reality software, which enabled scientists to manipulate objects, like molecules, as they moved. The scientists were able to fold them, twist them, knot them, altering the shapes to show they might best interact in a given situation. This is important for with proteins, for example, the biochemical properties change depending on the way the protein is folded. The platform also allows more than one researcher to interact with a set of molecules at the same time, within the same virtual space.
The group behind the development are computer science and chemistry researchers who worked with U.K.-based start-up, the Interactive Scientific and Oracle Corporation. The team used Oracle’s public cloud infrastructure in order to run real-time molecular simulations. These simulations took advantage of new virtual reality technology.
According to one of the developers, Adrian Mulholland: “Thanks to this research we can now apply virtual reality to study a variety of molecular problems which are inherently dynamic, including binding drugs to its target, protein folding and chemical reactions.”
He adds: “As simulations become faster we can now do this in real time which will change how drugs are designed and how chemical structures are taught.”
As well as with drug discovery, the technology from the startup can also aid teaching, especially at university level in terms of new ways to explore chemical structures and dynamics. Some of the software has been made publicly available, called Nano Simbox iMD. Here people can attempt to thread methane through a carbon nanotube; chnage the screw-sense of an organic helicene molecule; or tie a knot in a small 17-ALA protein.
The research has been published in the journal Science Advances, with the research paper tiled “Sampling molecular conformations and dynamics in a multiuser virtual reality framework.”
